3,5-Bis(trifluoromethyl)phenyl isocyanate

CAS Registry Number®

16588-74-2
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CAS Name

3,5-Bis(trifluoromethyl)phenyl isocyanate

Molecular Formula

C9H3F6NO

Molecular Mass

255.12

Cite this Page

3,5-Bis(trifluoromethyl)phenyl isocyanate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=16588-74-2 (retrieved 2024-04-29) (CAS RN: 16588-74-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    63 °C @ Press: 14 Torr

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H

InChIKey

InChIKey=NRSSOFNMWSJECS-UHFFFAOYSA-N

SMILES

C(F)(F)(F)C1=CC(C(F)(F)F)=CC(N=C=O)=C1

Canonical SMILES

O=C=NC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F

Other Names for this Substance

  • Benzene, 1-isocyanato-3,5-bis(trifluoromethyl)-
  • Isocyanic acid, α,α,α,α′,α′,α′-hexafluoro-3,5-xylyl ester
  • 1-Isocyanato-3,5-bis(trifluoromethyl)benzene
  • 3,5-Bis(trifluoromethyl)phenyl isocyanate
  • 3,5-Di(trifluoromethyl)phenyl isocyanate

Deleted or Replaced CAS Registry Numbers

2716241-48-2

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